#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2jr5 s TYR 2 N 0.00 3.61 0.26 2.03 5.04 -1.26 -5.07 117.35 121.95 2jr5 s TYR 2 Ca 0.00 1.46 0.11 0.00 -2.44 0.00 0.00 57.07 56.20 2jr5 s TYR 2 Cb 0.00 -2.68 -0.05 0.00 0.35 0.00 0.00 41.96 39.58 2jr5 s TYR 2 CO 0.00 0.26 -0.17 0.95 -1.34 0.00 0.00 175.55 175.25 2jr5 s THR 3 N -1.63 2.66 0.40 4.34 -4.23 -1.26 -5.03 115.64 110.89 2jr5 s THR 3 Ca 0.47 -2.22 0.15 0.00 -1.18 0.00 0.00 61.69 58.91 2jr5 s THR 3 Cb -0.16 -2.38 0.15 0.00 1.34 0.00 0.00 72.50 71.46 2jr5 s THR 3 CO 0.21 -0.33 1.92 0.00 -0.54 0.00 0.00 174.62 175.88 2jr5 h ALA 4 N 2.40 1.50 -0.95 3.99 0.00 -2.00 -2.29 119.26 121.90 2jr5 h ALA 4 Ca -0.42 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 54.24 2jr5 h ALA 4 Cb 1.25 -0.04 -0.05 0.00 0.00 0.00 0.00 17.79 18.95 2jr5 h ALA 4 CO 0.58 0.33 0.58 1.49 0.00 0.00 0.00 179.25 182.22 2jr5 h GLU 5 N 0.00 1.29 0.00 0.00 4.22 -2.01 -1.88 114.58 116.19 2jr5 h GLU 5 Ca -0.00 -0.12 -0.06 0.00 0.08 0.00 0.00 59.36 59.26 2jr5 h GLU 5 Cb 0.48 -0.27 -0.01 0.00 0.50 0.00 0.00 28.75 29.45 2jr5 h GLU 5 CO 0.03 0.90 -0.30 1.96 -2.18 0.00 0.00 179.01 179.42 2jr5 h GLN 6 N 1.31 0.00 -0.99 1.92 4.20 -1.83 -2.06 115.11 117.66 2jr5 h GLN 6 Ca 0.34 0.00 0.08 0.00 0.06 0.00 0.00 58.65 59.13 2jr5 h GLN 6 Cb -0.06 0.00 -0.07 0.00 0.30 0.00 0.00 27.48 27.65 2jr5 h GLN 6 CO -0.06 0.30 0.64 0.87 -0.67 0.00 0.00 178.83 179.90 2jr5 h LYS 7 N 0.00 1.08 -0.45 1.46 1.57 -1.22 -1.32 116.57 117.68 2jr5 h LYS 7 Ca -0.00 -0.06 -0.07 0.00 -1.87 0.00 0.00 60.65 58.64 2jr5 h LYS 7 Cb 0.54 -0.24 -0.02 0.00 0.08 0.00 0.00 32.23 32.59 2jr5 h LYS 7 CO 0.04 0.71 -0.01 0.00 -0.57 0.00 0.00 179.45 179.62 2jr5 h ALA 8 N 1.49 1.14 -0.33 3.86 0.00 -1.30 -0.54 119.26 123.58 2jr5 h ALA 8 Ca 0.44 -0.26 -0.04 0.00 0.00 0.00 0.00 54.91 55.06 2jr5 h ALA 8 Cb 0.25 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 2jr5 h ALA 8 CO -0.19 0.55 0.05 0.00 0.00 0.00 0.00 179.25 179.66 2jr5 h ARG 9 N 0.69 0.49 -0.17 0.00 3.08 -1.16 -0.33 114.38 116.98 2jr5 h ARG 9 Ca 0.14 -0.08 -0.12 0.00 0.07 0.00 0.00 59.98 59.99 2jr5 h ARG 9 Cb 0.44 -0.08 0.00 0.00 0.08 0.00 0.00 29.97 30.41 2jr5 h ARG 9 CO 0.02 0.48 -0.34 0.82 -1.07 0.00 0.00 179.97 179.87 2jr5 h ILE 10 N 0.48 1.35 -0.90 2.04 2.04 -0.84 -3.07 117.51 118.60 2jr5 h ILE 10 Ca 0.11 -1.59 0.07 0.00 1.00 0.00 0.00 64.86 64.44 2jr5 h ILE 10 Cb 0.23 1.95 -0.06 0.00 -0.74 0.00 0.00 36.82 38.20 2jr5 h ILE 10 CO 0.00 0.48 0.58 0.50 0.00 0.00 0.00 178.15 179.72 2jr5 h LYS 11 N 0.17 0.98 0.00 2.37 3.64 -0.33 0.75 116.57 124.16 2jr5 h LYS 11 Ca 0.00 -0.06 -0.03 0.00 -1.27 0.00 0.00 60.65 59.29 2jr5 h LYS 11 Cb 0.94 -0.22 -0.00 0.00 -0.41 0.00 0.00 32.23 32.54 2jr5 h LYS 11 CO 0.08 0.65 -0.15 -1.49 -2.27 0.00 0.00 179.45 176.26 2jr5 h TRP 12 N 1.01 0.00 -0.26 1.91 4.06 -1.11 -3.16 115.95 118.40 2jr5 h TRP 12 Ca 0.39 0.00 -0.05 0.00 2.06 0.00 0.00 58.89 61.28 2jr5 h TRP 12 Cb 0.21 0.00 -0.03 0.00 -1.00 0.00 0.00 29.16 28.34 2jr5 h TRP 12 CO -0.00 0.15 -0.02 0.00 -3.56 0.00 0.00 178.44 175.01 2jr5 n ALA 13 N -2.19 3.30 0.23 1.49 0.00 0.13 -4.54 120.51 118.93 2jr5 n ALA 13 Ca 0.00 -2.60 0.09 0.00 0.00 0.00 0.00 53.44 50.93 2jr5 n ALA 13 Cb 0.38 -0.68 0.54 0.00 0.00 0.00 0.00 19.45 19.69 2jr5 n ALA 13 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2jr5 n ARG 15 N -3.67 -1.13 0.23 0.00 1.74 -1.26 -4.44 116.66 108.13 2jr5 n ARG 15 Ca -0.01 0.83 0.12 0.00 -0.77 0.00 0.00 57.85 58.01 2jr5 n ARG 15 Cb 0.35 -0.92 0.51 0.00 -1.02 0.00 0.00 32.46 31.38 2jr5 n ARG 15 CO 0.00 0.00 0.00 0.07 -1.52 0.00 0.00 177.63 176.18 2jr5 h ARG 16 N 0.54 0.00 0.00 5.56 0.11 -1.96 -2.80 114.38 115.83 2jr5 h ARG 16 Ca 0.00 0.00 -0.01 0.00 0.10 0.00 0.00 59.98 60.07 2jr5 h ARG 16 Cb 0.00 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 31.08 2jr5 h ARG 16 CO 0.00 0.17 -0.03 0.78 0.10 0.00 0.00 179.97 180.99 2jr5 h GLY 17 N 2.06 0.00 -7.03 0.08 0.00 -2.02 -3.28 103.07 92.88 2jr5 h GLY 17 Ca -0.00 0.00 -0.80 0.00 0.00 0.00 0.00 47.33 46.53 2jr5 h GLY 17 CO 0.02 0.00 0.64 1.03 0.00 0.00 0.00 176.54 178.23 2jr5 n MET 18 N -3.15 4.16 0.23 4.80 2.81 -1.06 -4.88 117.12 120.04 2jr5 n MET 18 Ca 0.00 -4.54 -0.14 0.00 -1.81 0.00 0.00 57.70 51.21 2jr5 n MET 18 Cb 0.29 -2.51 -0.08 0.00 -0.71 0.00 0.00 33.22 30.22 2jr5 n MET 18 CO 0.00 0.00 0.00 1.25 1.51 0.00 0.00 175.97 178.73 2jr5 h LEU 19 N 5.64 -0.52 -0.77 4.03 6.46 -1.79 -0.82 115.31 127.55 2jr5 h LEU 19 Ca 0.19 -0.09 -0.13 0.00 -0.12 0.00 0.00 57.88 57.73 2jr5 h LEU 19 Cb 0.67 0.13 -0.01 0.00 -0.73 0.00 0.00 40.66 40.72 2jr5 h LEU 19 CO 1.24 -0.17 -0.58 -0.33 -0.62 0.00 0.00 178.44 177.99 2jr5 h GLU 20 N -0.90 0.12 -0.39 1.25 3.07 -1.93 -3.13 114.58 112.67 2jr5 h GLU 20 Ca -0.06 -0.08 -0.13 0.00 -0.50 0.00 0.00 59.36 58.59 2jr5 h GLU 20 Cb 0.58 0.01 -0.01 0.00 -0.84 0.00 0.00 28.75 28.48 2jr5 h GLU 20 CO 0.10 0.66 -0.26 1.25 -1.40 0.00 0.00 179.01 179.36 2jr5 h LEU 21 N 0.09 0.83 -1.18 1.33 5.85 -1.94 -2.93 115.31 117.36 2jr5 h LEU 21 Ca -0.00 -0.32 0.19 0.00 0.84 0.00 0.00 57.88 58.59 2jr5 h LEU 21 Cb 1.04 -0.23 -0.09 0.00 0.37 0.00 0.00 40.66 41.75 2jr5 h LEU 21 CO 0.08 1.05 0.61 -0.78 -0.34 0.00 0.00 178.44 179.06 2jr5 h ASP 22 N 0.69 0.66 -0.07 1.25 1.82 -1.08 0.14 116.42 119.84 2jr5 h ASP 22 Ca 0.09 0.08 -0.17 0.00 -0.39 0.00 0.00 57.03 56.64 2jr5 h ASP 22 Cb 0.79 -0.04 -0.00 0.00 0.68 0.00 0.00 39.33 40.76 2jr5 h ASP 22 CO 0.07 0.25 -0.54 0.58 -1.61 0.00 0.00 179.24 177.98 2jr5 h VAL 23 N 0.65 1.31 0.00 2.25 2.07 -1.63 -3.32 116.25 117.58 2jr5 h VAL 23 Ca 0.54 -1.77 -0.23 0.00 0.82 0.00 0.00 66.70 66.06 2jr5 h VAL 23 Cb 0.99 1.72 -0.04 0.00 -1.52 0.00 0.00 31.29 32.44 2jr5 h VAL 23 CO -0.30 0.56 -1.67 1.33 0.02 0.00 0.00 177.57 177.51 2jr5 n VAL 24 N -3.97 1.32 -0.28 2.57 0.24 -0.59 -4.28 118.33 113.34 2jr5 n VAL 24 Ca -0.03 -0.74 -0.03 0.00 -2.04 0.00 0.00 64.34 61.49 2jr5 n VAL 24 Cb 0.61 -0.79 0.09 0.00 -1.47 0.00 0.00 33.84 32.28 2jr5 n VAL 24 CO 0.00 0.00 0.00 0.40 -2.14 0.00 0.00 176.83 175.09 2jr5 h ILE 25 N 0.00 1.14 0.17 1.34 2.04 -1.10 -1.72 117.51 119.38 2jr5 h ILE 25 Ca -0.25 -0.34 0.01 0.00 1.00 0.00 0.00 64.86 65.28 2jr5 h ILE 25 Cb 1.80 0.06 -0.02 0.00 -0.74 0.00 0.00 36.82 37.92 2jr5 h ILE 25 CO 0.05 0.18 -0.21 -0.03 0.00 0.00 0.00 178.15 178.15 2jr5 h MET 26 N 1.00 -0.41 0.04 2.37 4.05 -1.74 0.26 114.93 120.49 2jr5 h MET 26 Ca 0.30 0.03 -0.23 0.00 -0.28 0.00 0.00 59.70 59.53 2jr5 h MET 26 Cb -0.03 0.09 -0.01 0.00 -0.80 0.00 0.00 31.60 30.85 2jr5 h MET 26 CO -0.10 -0.28 -1.03 -1.35 0.23 0.00 0.00 176.91 174.39 2jr5 h PRO 27 N -0.43 0.16 -0.35 0.39 0.11 -1.81 -3.32 132.00 126.76 2jr5 h PRO 27 Ca 0.01 -0.23 -0.11 0.00 0.11 0.00 0.00 66.00 65.78 2jr5 h PRO 27 Cb 0.42 0.08 -0.01 0.00 0.11 0.00 0.00 31.00 31.59 2jr5 h PRO 27 CO -0.07 1.05 -0.24 0.74 -0.21 0.00 0.00 178.00 179.27 2jr5 h PHE 28 N 0.06 0.78 -0.61 0.65 -1.00 -1.09 -2.74 116.94 112.99 2jr5 h PHE 28 Ca -0.06 -0.18 0.06 0.00 2.81 0.00 0.00 57.97 60.60 2jr5 h PHE 28 Cb 1.73 -0.19 -0.05 0.00 3.61 0.00 0.00 35.95 41.05 2jr5 h PHE 28 CO 0.03 0.86 0.33 0.35 -1.61 0.00 0.00 178.31 178.27 2jr5 h PHE 29 N 0.60 0.60 -0.54 -0.55 3.57 -0.59 0.20 116.94 120.23 2jr5 h PHE 29 Ca 0.08 0.02 0.04 0.00 3.53 0.00 0.00 57.97 61.65 2jr5 h PHE 29 Cb 0.72 -0.18 -0.04 0.00 2.79 0.00 0.00 35.95 39.24 2jr5 h PHE 29 CO 0.03 0.28 0.30 0.93 -2.23 0.00 0.00 178.31 177.62 2jr5 h GLU 30 N 0.61 0.56 -0.11 1.11 4.39 -1.59 0.35 114.58 119.91 2jr5 h GLU 30 Ca 0.27 -0.03 -0.18 0.00 0.34 0.00 0.00 59.36 59.76 2jr5 h GLU 30 Cb 0.18 -0.13 -0.00 0.00 -0.10 0.00 0.00 28.75 28.70 2jr5 h GLU 30 CO -0.18 0.37 -0.69 0.93 -1.16 0.00 0.00 179.01 178.29 2jr5 h GLU 31 N 0.58 0.46 0.00 2.33 5.08 -1.10 -2.33 114.58 119.60 2jr5 h GLU 31 Ca 0.23 -0.36 -0.21 0.00 -1.00 0.00 0.00 59.36 58.03 2jr5 h GLU 31 Cb 0.10 0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.41 2jr5 h GLU 31 CO -0.14 0.98 -0.90 0.00 -1.00 0.00 0.00 179.01 177.95 2jr5 h PHE 33 N 0.16 0.79 0.00 0.00 3.57 -0.23 0.34 116.94 121.56 2jr5 h PHE 33 Ca -0.06 -0.04 -0.03 0.00 3.53 0.00 0.00 57.97 61.38 2jr5 h PHE 33 Cb 1.53 -0.24 -0.00 0.00 2.79 0.00 0.00 35.95 40.02 2jr5 h PHE 33 CO 0.04 0.61 -0.13 0.22 -2.23 0.00 0.00 178.31 176.82 2jr5 h ASP 34 N 0.78 0.00 0.02 0.41 3.58 -1.37 -3.24 116.42 116.60 2jr5 h ASP 34 Ca 0.19 0.00 -0.40 0.00 0.42 0.00 0.00 57.03 57.24 2jr5 h ASP 34 Cb 0.15 0.00 -0.06 0.00 1.72 0.00 0.00 39.33 41.14 2jr5 h ASP 34 CO -0.02 0.13 -2.31 -0.24 -2.88 0.00 0.00 179.24 173.92 2jr5 n SER 35 N -4.11 1.98 -4.78 2.28 2.88 -0.64 -4.96 113.62 106.27 2jr5 n SER 35 Ca -0.02 0.14 -0.37 0.00 -1.33 0.00 0.00 58.87 57.29 2jr5 n SER 35 Cb 0.21 -0.68 -0.04 0.00 -0.75 0.00 0.00 64.21 62.95 2jr5 n SER 35 CO 0.00 0.00 0.00 -0.76 -1.23 0.00 0.00 175.04 173.05 2jr5 s LEU 36 N -7.10 4.26 0.00 2.46 1.43 0.11 -5.06 118.68 114.77 2jr5 s LEU 36 Ca -0.34 2.07 0.02 0.00 -1.03 0.00 0.00 54.13 54.85 2jr5 s LEU 36 Cb 0.11 -4.04 0.12 0.00 0.03 0.00 0.00 46.19 42.40 2jr5 s LEU 36 CO 0.58 -0.37 0.83 0.35 0.23 0.00 0.00 176.35 177.97 2jr5 n THR 37 N 0.28 0.00 -0.26 5.49 -2.24 -1.26 -4.78 114.28 111.51 2jr5 n THR 37 Ca 0.03 -1.46 0.02 0.00 -2.27 0.00 0.00 64.05 60.37 2jr5 n THR 37 Cb 0.49 -0.86 0.15 0.00 -2.10 0.00 0.00 70.33 68.01 2jr5 n THR 37 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 2jr5 h GLU 38 N 0.00 0.63 0.04 -0.78 4.39 -1.97 0.26 114.58 117.15 2jr5 h GLU 38 Ca -0.28 -0.04 0.01 0.00 0.34 0.00 0.00 59.36 59.40 2jr5 h GLU 38 Cb 1.08 -0.14 -0.02 0.00 -0.10 0.00 0.00 28.75 29.57 2jr5 h GLU 38 CO 0.32 0.42 -0.10 0.77 -1.16 0.00 0.00 179.01 179.25 2jr5 h SER 39 N 0.65 -0.28 -0.30 1.42 0.02 -1.99 0.48 113.55 113.54 2jr5 h SER 39 Ca 0.37 0.04 -0.14 0.00 -0.84 0.00 0.00 61.79 61.21 2jr5 h SER 39 Cb 0.39 0.11 -0.00 0.00 0.14 0.00 0.00 62.40 63.04 2jr5 h SER 39 CO -0.27 -0.15 -0.37 -0.33 -1.14 0.00 0.00 176.83 174.57 2jr5 h GLU 40 N -0.19 0.79 -0.78 3.45 3.07 -1.80 -2.96 114.58 116.16 2jr5 h GLU 40 Ca 0.03 -0.44 -0.03 0.00 -0.50 0.00 0.00 59.36 58.41 2jr5 h GLU 40 Cb 0.22 0.03 -0.04 0.00 -0.84 0.00 0.00 28.75 28.12 2jr5 h GLU 40 CO -0.08 1.07 0.37 0.37 -1.40 0.00 0.00 179.01 179.35 2jr5 h GLN 41 N 0.55 1.12 -0.75 2.33 4.15 -0.35 -1.88 115.11 120.27 2jr5 h GLN 41 Ca 0.04 -0.16 -0.04 0.00 0.77 0.00 0.00 58.65 59.26 2jr5 h GLN 41 Cb 0.96 -0.20 -0.03 0.00 0.21 0.00 0.00 27.48 28.42 2jr5 h GLN 41 CO 0.09 0.87 0.33 0.22 -1.93 0.00 0.00 178.83 178.40 2jr5 h ASP 42 N 1.10 1.02 -0.70 -0.69 3.58 -0.88 0.18 116.42 120.03 2jr5 h ASP 42 Ca 0.27 -0.16 0.01 0.00 0.42 0.00 0.00 57.03 57.57 2jr5 h ASP 42 Cb 0.12 -0.26 -0.04 0.00 1.72 0.00 0.00 39.33 40.87 2jr5 h ASP 42 CO -0.03 0.90 0.45 -0.78 -2.88 0.00 0.00 179.24 176.90 2jr5 h ASP 43 N 1.08 0.77 -0.05 2.28 3.58 -1.30 0.26 116.42 123.04 2jr5 h ASP 43 Ca 0.25 -0.01 -0.01 0.00 0.42 0.00 0.00 57.03 57.68 2jr5 h ASP 43 Cb 0.18 -0.19 -0.00 0.00 1.72 0.00 0.00 39.33 41.04 2jr5 h ASP 43 CO -0.03 0.55 0.01 0.15 -2.88 0.00 0.00 179.24 177.05 2jr5 h PHE 44 N 0.92 0.08 -0.68 0.28 3.57 -0.66 -2.60 116.94 117.85 2jr5 h PHE 44 Ca 0.26 -0.01 -0.07 0.00 3.53 0.00 0.00 57.97 61.68 2jr5 h PHE 44 Cb -0.07 -0.02 -0.03 0.00 2.79 0.00 0.00 35.95 38.62 2jr5 h PHE 44 CO -0.03 0.29 0.16 0.28 -2.23 0.00 0.00 178.31 176.78 2jr5 h VAL 45 N -0.15 1.26 -0.68 1.41 2.07 -0.40 -2.33 116.25 117.43 2jr5 h VAL 45 Ca 0.02 -0.96 -0.00 0.00 0.82 0.00 0.00 66.70 66.58 2jr5 h VAL 45 Cb 0.25 0.57 -0.03 0.00 -1.52 0.00 0.00 31.29 30.56 2jr5 h VAL 45 CO 0.00 0.37 0.42 0.00 0.02 0.00 0.00 177.57 178.38 2jr5 h ALA 46 N 1.14 1.46 -0.30 1.67 0.00 -0.46 -1.47 119.26 121.29 2jr5 h ALA 46 Ca 0.21 -0.07 -0.11 0.00 0.00 0.00 0.00 54.91 54.95 2jr5 h ALA 46 Cb 0.37 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 2jr5 h ALA 46 CO 0.00 0.48 -0.26 1.25 0.00 0.00 0.00 179.25 180.72 2jr5 h LEU 47 N 0.93 0.62 -1.88 0.00 5.85 -1.05 -3.18 115.31 116.61 2jr5 h LEU 47 Ca 0.25 -0.22 0.02 0.00 0.84 0.00 0.00 57.88 58.77 2jr5 h LEU 47 Cb -0.06 -0.17 -0.01 0.00 0.37 0.00 0.00 40.66 40.79 2jr5 h LEU 47 CO -0.05 0.86 0.13 -0.07 -0.34 0.00 0.00 178.44 178.97 2jr5 h LEU 48 N 0.53 0.14 -0.08 2.25 3.38 -0.74 0.43 115.31 121.22 2jr5 h LEU 48 Ca 0.07 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.04 2jr5 h LEU 48 Cb 0.73 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.45 2jr5 h LEU 48 CO 0.06 0.10 0.00 -0.62 0.09 0.00 0.00 178.44 178.06 2jr5 n GLU 49 N -4.50 0.22 -2.41 1.13 1.02 -1.19 -4.80 120.64 110.11 2jr5 n GLU 49 Ca 0.01 0.21 -0.17 0.00 -0.02 0.00 0.00 57.16 57.18 2jr5 n GLU 49 Cb 0.15 -1.77 0.08 0.00 -0.02 0.00 0.00 31.44 29.88 2jr5 n GLU 49 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 2jr5 n SER 50 N -2.15 1.41 -4.24 1.62 2.88 0.14 -5.09 113.62 108.20 2jr5 n SER 50 Ca 0.05 -2.09 -0.36 0.00 -1.33 0.00 0.00 58.87 55.15 2jr5 n SER 50 Cb 0.39 -0.44 -0.14 0.00 -0.75 0.00 0.00 64.21 63.28 2jr5 n SER 50 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 2jr5 s ASP 51 N -4.12 4.74 -0.60 -3.46 -1.08 -1.26 -5.01 116.67 105.88 2jr5 s ASP 51 Ca 0.52 -0.94 0.03 0.00 -0.52 0.00 0.00 52.55 51.64 2jr5 s ASP 51 Cb -0.04 -1.75 0.15 0.00 -1.46 0.00 0.00 42.92 39.82 2jr5 s ASP 51 CO 0.34 -0.19 0.37 -0.62 0.52 0.00 0.00 175.17 175.59 2jr5 s ASP 52 N 1.36 4.65 0.42 -0.34 2.15 -1.26 -4.88 116.67 118.78 2jr5 s ASP 52 Ca -0.01 -3.24 0.19 0.00 0.43 0.00 0.00 52.55 49.93 2jr5 s ASP 52 Cb -0.18 -1.68 0.93 0.00 -0.30 0.00 0.00 42.92 41.69 2jr5 s ASP 52 CO -0.01 -0.21 1.87 -0.65 -0.17 0.00 0.00 175.17 176.00 2jr5 h PRO 53 N 6.27 0.00 -0.56 4.34 0.11 -1.99 -2.37 132.00 137.81 2jr5 h PRO 53 Ca -0.00 0.00 -0.07 0.00 0.11 0.00 0.00 66.00 66.03 2jr5 h PRO 53 Cb 0.86 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 31.95 2jr5 h PRO 53 CO 0.71 0.29 0.05 -0.44 -0.21 0.00 0.00 178.00 178.40 2jr5 h ASP 54 N 0.00 0.88 -0.08 -2.05 5.19 -1.90 0.37 116.42 118.82 2jr5 h ASP 54 Ca -0.00 -0.21 0.02 0.00 -0.62 0.00 0.00 57.03 56.22 2jr5 h ASP 54 Cb 0.63 -0.23 -0.02 0.00 0.18 0.00 0.00 39.33 39.89 2jr5 h ASP 54 CO 0.04 0.91 -0.03 0.25 -3.12 0.00 0.00 179.24 177.29 2jr5 h LEU 55 N 0.86 -0.11 -1.21 1.55 6.46 -1.81 0.17 115.31 121.21 2jr5 h LEU 55 Ca 0.17 0.03 -0.05 0.00 -0.12 0.00 0.00 57.88 57.91 2jr5 h LEU 55 Cb 0.44 0.07 -0.02 0.00 -0.73 0.00 0.00 40.66 40.42 2jr5 h LEU 55 CO 0.02 -0.05 0.01 0.15 -0.62 0.00 0.00 178.44 177.95 2jr5 h PHE 56 N -0.02 0.56 -0.79 1.25 3.57 -1.15 -2.61 116.94 117.75 2jr5 h PHE 56 Ca 0.04 -0.06 -0.05 0.00 3.53 0.00 0.00 57.97 61.44 2jr5 h PHE 56 Cb 0.09 -0.16 -0.03 0.00 2.79 0.00 0.00 35.95 38.63 2jr5 h PHE 56 CO -0.15 0.55 0.30 0.00 -2.23 0.00 0.00 178.31 176.78 2jr5 h ALA 57 N 1.49 1.04 -0.52 2.41 0.00 0.76 -0.53 119.26 123.91 2jr5 h ALA 57 Ca 0.11 -0.20 -0.07 0.00 0.00 0.00 0.00 54.91 54.75 2jr5 h ALA 57 Cb 0.33 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 2jr5 h ALA 57 CO 0.01 0.67 0.05 -1.49 0.00 0.00 0.00 179.25 178.49 2jr5 h TRP 58 N 1.16 0.88 -0.61 0.00 4.06 -0.35 0.53 115.95 121.61 2jr5 h TRP 58 Ca 0.26 -0.11 -0.09 0.00 2.06 0.00 0.00 58.89 61.01 2jr5 h TRP 58 Cb 0.24 -0.25 -0.02 0.00 -1.00 0.00 0.00 29.16 28.13 2jr5 h TRP 58 CO 0.02 0.78 0.02 0.28 -3.56 0.00 0.00 178.44 175.98 2jr5 h VAL 59 N 0.79 1.26 0.00 1.49 2.07 -1.15 -2.48 116.25 118.23 2jr5 h VAL 59 Ca 0.16 -1.12 -0.02 0.00 0.82 0.00 0.00 66.70 66.54 2jr5 h VAL 59 Cb 0.40 0.77 -0.00 0.00 -1.52 0.00 0.00 31.29 30.94 2jr5 h VAL 59 CO 0.01 0.41 -0.10 0.24 0.02 0.00 0.00 177.57 178.15 2jr5 h MET 60 N 0.97 0.00 0.00 1.57 2.86 -0.63 -3.47 114.93 116.22 2jr5 h MET 60 Ca 0.18 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.82 2jr5 h MET 60 Cb 0.53 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.19 2jr5 h MET 60 CO 0.03 0.10 0.00 0.41 1.06 0.00 0.00 176.91 178.51 2jr5 n GLY 61 N 0.64 1.03 2.46 8.32 0.00 0.15 -5.04 105.19 112.75 2jr5 n GLY 61 Ca 0.02 -0.49 -0.20 0.00 0.00 0.00 0.00 46.02 45.36 2jr5 n GLY 61 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 2jr5 n HIS 62 N -2.53 -1.67 -3.61 1.61 8.25 0.95 -4.99 115.22 113.23 2jr5 n HIS 62 Ca 0.00 -2.80 0.00 0.00 -0.26 0.00 0.00 57.72 54.66 2jr5 n HIS 62 Cb 0.18 0.52 -0.01 0.00 1.12 0.00 0.00 29.99 31.80 2jr5 n HIS 62 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 2jr5 s GLY 63 N -0.14 -0.32 -0.02 -1.41 0.00 -1.25 -4.63 107.32 99.55 2jr5 s GLY 63 Ca 0.33 1.54 0.05 0.00 0.00 0.00 0.00 44.72 46.63 2jr5 s GLY 63 CO -0.15 0.46 -0.16 0.50 0.00 0.00 0.00 173.10 173.74 2jr5 s ARG 64 N -2.04 1.45 0.20 2.90 0.52 -1.26 -4.74 118.95 115.98 2jr5 s ARG 64 Ca 0.13 -0.58 -0.14 0.00 -0.52 0.00 0.00 55.73 54.62 2jr5 s ARG 64 Cb 0.02 -1.35 -0.07 0.00 0.52 0.00 0.00 34.95 34.07 2jr5 s ARG 64 CO -0.04 0.31 0.59 0.00 0.02 0.00 0.00 175.30 176.18 2jr5 h GLU 66 N 3.09 0.76 -3.43 0.00 4.39 -2.00 -3.42 114.58 113.96 2jr5 h GLU 66 Ca -0.48 -0.37 -0.41 0.00 0.34 0.00 0.00 59.36 58.44 2jr5 h GLU 66 Cb 1.18 -0.00 -0.39 0.00 -0.10 0.00 0.00 28.75 29.44 2jr5 h GLU 66 CO 0.67 0.99 -0.75 1.21 -1.16 0.00 0.00 179.01 179.96 2jr5 s ASN 67 N -6.82 1.56 0.30 1.42 3.84 -1.26 -5.02 114.94 108.96 2jr5 s ASN 67 Ca -0.09 -0.12 0.23 0.00 0.21 0.00 0.00 52.86 53.09 2jr5 s ASN 67 Cb 0.12 -0.29 1.09 0.00 -0.55 0.00 0.00 41.25 41.63 2jr5 s ASN 67 CO 0.85 -0.25 1.70 0.18 -2.79 0.00 0.00 177.10 176.79 2jr5 n LEU 68 N 5.23 0.64 -0.19 3.21 4.77 -1.26 -1.37 117.00 128.03 2jr5 n LEU 68 Ca -0.05 0.72 -0.07 0.00 -0.03 0.00 0.00 56.01 56.57 2jr5 n LEU 68 Cb 0.50 -0.70 0.02 0.00 -2.33 0.00 0.00 43.42 40.91 2jr5 n LEU 68 CO 0.09 -0.76 1.04 1.23 -1.33 0.00 0.00 177.39 177.66 2jr5 h GLY 69 N 1.21 0.79 1.00 -0.72 0.00 -1.99 0.26 103.07 103.62 2jr5 h GLY 69 Ca 0.00 -0.35 -0.06 0.00 0.00 0.00 0.00 47.33 46.92 2jr5 h GLY 69 CO 0.00 0.34 0.10 1.41 0.00 0.00 0.00 176.54 178.39 2jr5 h LEU 70 N 0.72 0.85 -2.11 3.11 3.38 -1.62 -2.71 115.31 116.92 2jr5 h LEU 70 Ca 0.19 -0.25 -0.02 0.00 0.09 0.00 0.00 57.88 57.89 2jr5 h LEU 70 Cb 0.03 -0.22 -0.00 0.00 0.09 0.00 0.00 40.66 40.56 2jr5 h LEU 70 CO -0.03 0.89 -0.07 0.00 0.09 0.00 0.00 178.44 179.31 2jr5 h ALA 71 N 0.99 1.26 -0.43 1.53 0.00 -1.22 -2.92 119.26 118.48 2jr5 h ALA 71 Ca 0.16 -0.07 0.01 0.00 0.00 0.00 0.00 54.91 55.02 2jr5 h ALA 71 Cb 0.39 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.15 2jr5 h ALA 71 CO 0.01 0.09 0.27 0.00 0.00 0.00 0.00 179.25 179.62 2jr5 h ALA 72 N 1.93 0.54 0.00 0.00 0.00 -0.15 0.41 119.26 121.99 2jr5 h ALA 72 Ca -0.00 -0.02 -0.15 0.00 0.00 0.00 0.00 54.91 54.74 2jr5 h ALA 72 Cb 0.25 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.87 2jr5 h ALA 72 CO 0.01 -0.03 -0.69 0.00 0.00 0.00 0.00 179.25 178.53 2jr5 h MET 73 N 0.55 0.00 -0.43 0.00 -0.00 -1.63 -3.03 114.93 110.38 2jr5 h MET 73 Ca 0.16 0.00 -0.07 0.00 -0.00 0.00 0.00 59.70 59.79 2jr5 h MET 73 Cb -0.04 0.00 -0.02 0.00 -0.00 0.00 0.00 31.60 31.54 2jr5 h MET 73 CO -0.05 0.69 -0.02 0.28 -0.00 0.00 0.00 176.91 177.81 2jr5 h VAL 74 N 0.00 1.24 -0.87 -0.10 2.07 -1.26 -2.83 116.25 114.49 2jr5 h VAL 74 Ca -0.01 -0.98 0.11 0.00 0.82 0.00 0.00 66.70 66.65 2jr5 h VAL 74 Cb 1.30 0.93 -0.08 0.00 -1.52 0.00 0.00 31.29 31.92 2jr5 h VAL 74 CO 0.09 0.34 0.50 -0.78 0.02 0.00 0.00 177.57 177.74 2jr5 h ASP 75 N 0.67 0.69 -0.39 0.57 1.82 -0.07 0.38 116.42 120.10 2jr5 h ASP 75 Ca 0.13 0.06 -0.10 0.00 -0.39 0.00 0.00 57.03 56.73 2jr5 h ASP 75 Cb 0.44 -0.07 -0.02 0.00 0.68 0.00 0.00 39.33 40.36 2jr5 h ASP 75 CO 0.02 0.36 -0.10 0.11 -1.61 0.00 0.00 179.24 178.02 2jr5 h LYS 76 N 0.79 0.83 -0.32 0.28 1.79 -1.55 -1.71 116.57 116.68 2jr5 h LYS 76 Ca 0.44 -0.28 -0.17 0.00 -2.18 0.00 0.00 60.65 58.46 2jr5 h LYS 76 Cb 0.47 -0.07 -0.00 0.00 -1.58 0.00 0.00 32.23 31.05 2jr5 h LYS 76 CO -0.28 0.90 -0.46 0.82 -1.08 0.00 0.00 179.45 179.35 2jr5 h ILE 77 N 0.75 1.28 -0.23 1.86 2.04 -0.99 -1.29 117.51 120.93 2jr5 h ILE 77 Ca 0.13 -1.64 0.01 0.00 1.00 0.00 0.00 64.86 64.36 2jr5 h ILE 77 Cb 0.60 1.55 -0.01 0.00 -0.74 0.00 0.00 36.82 38.21 2jr5 h ILE 77 CO 0.04 0.54 0.13 0.58 0.00 0.00 0.00 178.15 179.44 2jr5 h VAL 78 N 0.67 1.03 -0.64 1.67 2.07 -0.07 0.19 116.25 121.16 2jr5 h VAL 78 Ca 0.03 -0.09 -0.08 0.00 0.82 0.00 0.00 66.70 67.38 2jr5 h VAL 78 Cb 1.06 0.73 -0.03 0.00 -1.52 0.00 0.00 31.29 31.53 2jr5 h VAL 78 CO 0.11 0.05 0.09 0.00 0.02 0.00 0.00 177.57 177.84 2jr5 h ALA 79 N 1.10 0.95 -0.15 1.67 0.00 -1.32 0.68 119.26 122.19 2jr5 h ALA 79 Ca 0.09 -0.27 -0.00 0.00 0.00 0.00 0.00 54.91 54.73 2jr5 h ALA 79 Cb -0.01 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.53 2jr5 h ALA 79 CO -0.04 0.65 0.09 1.25 0.00 0.00 0.00 179.25 181.21 2jr5 h HIS 80 N 0.99 0.20 -0.53 0.00 6.17 -0.71 -1.04 115.15 120.22 2jr5 h HIS 80 Ca 0.19 0.00 -0.11 0.00 0.71 0.00 0.00 60.37 61.17 2jr5 h HIS 80 Cb 0.45 -0.07 -0.02 0.00 2.52 0.00 0.00 27.41 30.29 2jr5 h HIS 80 CO 0.03 0.16 -0.09 -0.97 0.71 0.00 0.00 177.93 177.77 2jr5 h ASN 81 N 0.18 1.00 -0.74 3.26 -1.24 -0.51 -2.75 115.58 114.78 2jr5 h ASN 81 Ca 0.05 -0.34 0.07 0.00 0.71 0.00 0.00 56.30 56.79 2jr5 h ASN 81 Cb 0.02 -0.27 -0.06 0.00 0.73 0.00 0.00 38.32 38.74 2jr5 h ASN 81 CO -0.01 1.11 0.42 0.25 -1.29 0.00 0.00 177.43 177.91 2jr5 h LEU 82 N 0.87 0.62 -0.30 0.34 6.46 -0.57 -1.28 115.31 121.45 2jr5 h LEU 82 Ca 0.14 0.03 -0.06 0.00 -0.12 0.00 0.00 57.88 57.88 2jr5 h LEU 82 Cb 0.65 -0.09 -0.01 0.00 -0.73 0.00 0.00 40.66 40.48 2jr5 h LEU 82 CO 0.04 0.39 -0.04 -1.28 -0.62 0.00 0.00 178.44 176.93 2jr5 h SER 83 N 0.76 0.55 0.81 1.25 0.87 -1.04 -0.46 113.55 116.28 2jr5 h SER 83 Ca 0.34 -0.34 -0.02 0.00 -1.23 0.00 0.00 61.79 60.53 2jr5 h SER 83 Cb 0.24 -0.15 -0.00 0.00 -0.44 0.00 0.00 62.40 62.05 2jr5 h SER 83 CO -0.20 0.76 -0.12 0.07 -0.53 0.00 0.00 176.83 176.81 2jr5 h LYS 84 N 0.33 0.00 0.23 2.24 5.09 -1.18 -0.72 116.57 122.57 2jr5 h LYS 84 Ca 0.08 0.00 -0.33 0.00 0.09 0.00 0.00 60.65 60.49 2jr5 h LYS 84 Cb 0.50 0.00 0.04 0.00 0.10 0.00 0.00 32.23 32.87 2jr5 h LYS 84 CO 0.02 0.12 -1.44 0.28 -2.09 0.00 0.00 179.45 176.34 2jr5 h VAL 85 N 0.00 1.29 0.00 0.07 2.07 -0.95 -3.07 116.25 115.65 2jr5 h VAL 85 Ca -0.00 -2.68 -0.07 0.00 0.82 0.00 0.00 66.70 64.77 2jr5 h VAL 85 Cb 0.56 2.99 -0.01 0.00 -1.52 0.00 0.00 31.29 33.31 2jr5 h VAL 85 CO 0.02 0.80 -0.34 0.08 0.02 0.00 0.00 177.57 178.15 2jr5 h ARG 86 N 0.17 0.00 -0.20 1.57 0.11 -0.65 -2.96 114.38 112.42 2jr5 h ARG 86 Ca -0.24 0.00 -0.10 0.00 0.10 0.00 0.00 59.98 59.74 2jr5 h ARG 86 Cb 2.13 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 33.21 2jr5 h ARG 86 CO 0.27 0.34 -0.26 -0.07 0.10 0.00 0.00 179.97 180.34 2jr5 h LEU 87 N 0.00 0.58 -2.42 0.08 3.38 -1.24 -3.49 115.31 112.20 2jr5 h LEU 87 Ca -0.00 -0.51 -0.03 0.00 0.09 0.00 0.00 57.88 57.43 2jr5 h LEU 87 Cb 0.94 -0.16 0.00 0.00 0.09 0.00 0.00 40.66 41.53 2jr5 h LEU 87 CO 0.04 0.97 -0.83 -0.62 0.09 0.00 0.00 178.44 178.10 2jr5 n GLU 88 N -4.37 -2.67 0.01 1.13 1.02 -1.12 -4.96 120.64 109.67 2jr5 n GLU 88 Ca -0.05 2.26 -0.10 0.00 -0.02 0.00 0.00 57.16 59.24 2jr5 n GLU 88 Cb 0.45 -4.84 -0.14 0.00 -0.02 0.00 0.00 31.44 26.89 2jr5 n GLU 88 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 2jr5 h HIS 89 N 2.64 0.10 0.00 -0.32 3.86 -1.90 -3.47 115.15 116.06 2jr5 h HIS 89 Ca -0.05 -0.07 0.00 0.00 -1.16 0.00 0.00 60.37 59.10 2jr5 h HIS 89 Cb 0.58 -0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.05 2jr5 h HIS 89 CO 0.04 1.11 0.00 0.72 0.86 0.00 0.00 177.93 180.66 2jr5 n HIS 90 N -3.19 0.00 -2.99 2.45 -0.00 -1.26 -5.12 115.22 105.11 2jr5 n HIS 90 Ca -0.15 0.00 -0.14 0.00 -0.00 0.00 0.00 57.72 57.44 2jr5 n HIS 90 Cb 1.03 0.00 0.02 0.00 -0.00 0.00 0.00 29.99 31.03 2jr5 n HIS 90 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2jr5 n HIS 91 N -0.96 -3.29 -3.82 4.41 -0.00 -1.26 -5.00 115.22 105.31 2jr5 n HIS 91 Ca 0.00 1.35 -0.30 0.00 -0.00 0.00 0.00 57.72 58.77 2jr5 n HIS 91 Cb 0.00 -3.53 -0.13 0.00 -0.00 0.00 0.00 29.99 26.32 2jr5 n HIS 91 CO 0.00 0.00 0.00 -3.38 -0.00 0.00 0.00 176.34 172.96 2jr5 s HIS 92 N -2.26 2.53 0.00 1.57 -3.43 -1.26 -4.94 115.29 107.50 2jr5 s HIS 92 Ca 0.26 -2.77 0.00 0.00 -0.80 0.00 0.00 55.06 51.75 2jr5 s HIS 92 Cb -0.06 -2.30 0.00 0.00 -1.43 0.00 0.00 32.58 28.79 2jr5 s HIS 92 CO 0.78 -0.76 0.00 -2.39 -2.00 0.00 0.00 174.74 170.37 2jr5 n HIS 93 N 3.31 0.00 -0.54 0.38 1.44 -1.26 -5.31 115.22 113.24 2jr5 n HIS 93 Ca 0.07 0.00 0.00 0.00 -2.01 0.00 0.00 57.72 55.78 2jr5 n HIS 93 Cb 0.34 0.00 0.00 0.00 0.12 0.00 0.00 29.99 30.45 2jr5 n HIS 93 CO 0.00 0.00 0.00 0.72 -2.81 0.00 0.00 176.34 174.25